4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile

C16H22N2O2 — CID 92983492

IUPAC4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
SMILESC[C@H]1CCCCN1C[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-13-4-2-3-9-18(13)11-15(19)12-20-16-7-5-14(10-17)6-8-16/h5-8,13,15,19H,2-4,9,11-12H2,1H3/t13-,15-/m0/s1
InChIKeyNOPBLNOQYPRZFG-ZFWWWQNUSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds5

About 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile (PubChem CID 92983492) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
PubChem CID92983492
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
SMILESC[C@H]1CCCCN1C[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-13-4-2-3-9-18(13)11-15(19)12-20-16-7-5-14(10-17)6-8-16/h5-8,13,15,19H,2-4,9,11-12H2,1H3/t13-,15-/m0/s1
InChIKeyNOPBLNOQYPRZFG-ZFWWWQNUSA-N
XLogP2.17
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]acetonitrile
CID 100836371
(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
(2S)-1-[(2R)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423161
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423190
1-(4-ethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol
CID 3395732
1-(2-methylpiperidin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 574512
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 111750629
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869840
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798587
1-(3-methoxyphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 2770246
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile (CID 92983492) is 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile is C[C@H]1CCCCN1C[C@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile?
The InChIKey is NOPBLNOQYPRZFG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13-4-2-3-9-18(13)11-15(19)12-20-16-7-5-14(10-17)6-8-16/h5-8,13,15,19H,2-4,9,11-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 92983492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).